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	hartrees
Energy at 0K	-168.479118
Energy at 298.15K	-168.478636
Nuclear repulsion energy	77.434301

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3666	3310	79.53
2	Σ	2624	2369	63.81
3	Σ	2347	2119	0.09
4	Σ	950	858	0.09
5	Π	927	837	65.94
5	Π	927	837	65.94
6	Π	576	520	7.34
6	Π	576	520	7.34
7	Π	259	234	0.00
7	Π	259	234	0.00

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.889
C2	0.000	0.000	0.742
C3	0.000	0.000	-0.636
C4	0.000	0.000	-1.829
H5	0.000	0.000	-2.883

	N1	C2	C3	C4	H5
N1		1.1475	2.5250	3.7180	4.7724
C2	1.1475		1.3775	2.5704	3.6249
C3	2.5250	1.3775		1.1929	2.2474
C4	3.7180	2.5704	1.1929		1.0545
H5	4.7724	3.6249	2.2474	1.0545

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	C2	C3	180.000		C2	C3	C4	180.000
C3	C4	H5	180.000

All results from a given calculation for HCCCN (Cyanoacetylene)

using model chemistry: HF/6-31G

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	N	-0.176
2	C	0.194
3	C	-0.091
4	C	-0.332
5	H	0.405

	x	y	z	Total
	0.000	0.000	-4.129	4.129
CHELPG
AIM
ESP

<r²>	0.000
(<r²>)^1/2	0.000